PDF(628 KB)
PDF(628 KB)
PDF(628 KB)
化学结构正规编码及其信息处理功能
- 陈其铣 郑安 杨丽丽
作者信息
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Canonical Enumeration of Chemical Structures and the Functions of Treating Information
- Chen Qixian; Zheng An; Yang Lili
Author information
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文章历史
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摘要
自从计算机在化学领域中应用以来，化学结构的正规编码已广泛用来作为一种化学文献的信息索引，它还在开发化学智能系统中发挥着重要作用。正规编码生成是以化学结构图的拓扑性质为基础的。本文首先概述编码的基本原理及其生成的方法，随后分析这种编码在当今文献数据库、化学反应数据库、分子设计以及合成反应路线规划等化学信息系统中的功能。
Abstract
The canonical enumeration of chemical structures has been broadly used as a kind of information index for chemical bibliography since computer entered into use in the field of chemistry. Moreover，it has also got many important uses in developing knowledge as-stems of chemistry. This review summarizes the basic principles of enumeration which are based on topological properties of the structure graphs and the methods of formation From these graphs.Then it analyzes the functions of this structure encoding in the chemical infermation system currently used，including bibliographic databases，chemical reaction databases ,and tlae: knowledge systems for molecular design and synthesis reaction-path plans.
关键词
正规编码;化学结构;数据库;智能系统;分子设计;合成反应路线规划 {{custom_keyword}} /
Key words
canonical enumeration;chemical structures;databases;knowledKe sysierras;molecular design;synthesis reaction-path plans {{custom_keyword}} /
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